Benchmark ab Initio Characterization of the Inversion and Retention Pathways of the OH– + CH3Y [Y = F, Cl, Br, I] SN2 Reactions

2018 ◽  
Vol 122 (26) ◽  
pp. 5773-5780 ◽  
Author(s):  
Domonkos A. Tasi ◽  
Zita Fábián ◽  
Gábor Czakó
Keyword(s):  
Ab Initio ◽  
Sn2 Reactions

Ab initio characterization of the low‐lying vibrations of HCO (DCO) in the B̃ 2A′ state

1995 ◽  
Vol 103 (18) ◽  
pp. 7664-7672 ◽  
Author(s):  
Jianxin Qi ◽  
Joel M. Bowman ◽  
M. Riad Manaa
Keyword(s):  
Ab Initio

Relation between Magnetic, Spectroscopic and Structural Properties of Binuclear Copper(II) Complexes of Pentadentate Schiff-base Ligand, Semi-empirical and ab-initio Calculations

2003 ◽  
Vol 58 (5-6) ◽  
pp. 363-372 ◽  
Author(s):  
Y. Elerman ◽  
H. Kara ◽  
A. Elmali
Keyword(s):  
Ab Initio ◽  
Coupling Constants ◽  
Antiferromagnetic Coupling ◽  
X Ray Diffraction ◽  
Hartree Fock ◽  
Ligand Orbital ◽  
Rhf Calculations ◽  
The Difference ◽  
Semi Empirical

The synthesis and characterization of [Cu2(L1)(3,5 prz)] (L1=1,3-Bis(2-hydroxy-3,5-chlorosalicylideneamino) propan-2-ol) 1 and of [Cu2(L2)(3,5 prz)] (L2=1,3-Bis(2-hydroxy-bromosalicylideneamino) propan-2-ol) 2 are reported. The compounds were studied by elemental analysis, infrared and electronic spectra. The structure of the Cu2(L1)(3,5 prz)] complex was determined by x-ray diffraction. The magnetochemical characteristics of these compounds were determined by temperaturedependent magnetic susceptibility measurements, revealing their antiferromagnetic coupling. The superexchange coupling constants are 210 cm−1 for 1 and 440 cm−1 for 2. The difference in the magnitude of the coupling constants was explained by the metal-ligand orbital overlaps and confirmed by ab-initio restricted Hartree-Fock (RHF) calculations. In order to determine the nature of the frontier orbitals, Extended Hückel Molecular Orbital (EHMO) calculations are also reported.

Thermal, Spectroscopic, and Ab Initio Structural Characterization of Carprofen Polymorphs

2011 ◽  
Vol 100 (6) ◽  
pp. 2321-2332 ◽  
Author(s):  
Giovanna Bruni ◽  
Fabia Gozzo ◽  
Doretta Capsoni ◽  
Marcella Bini ◽  
Piero Macchi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Structural Characterization

scholarly journals Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study

2017 ◽  
Vol 147 (18) ◽  
pp. 184301 ◽  
Author(s):  
Sergey V. Ryazantsev ◽  
Daniil A. Tyurin ◽  
Vladimir I. Feldman ◽  
Leonid Khriachtchev
Keyword(s):  
Carbon Dioxide ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Spectroscopic Characterization ◽  
Ab Initio Study ◽  
Vinyl Radical

Structural Characterization of Organocuprate reagents. EXAFS Spectroscopy and ab Initio Calculations

1995 ◽  
Vol 117 (50) ◽  
pp. 12489-12497 ◽  
Author(s):  
Timothy L. Stemmler ◽  
Terence M. Barnhart ◽  
James E. Penner-Hahn ◽  
Charles E. Tucker ◽  
Paul Knochel ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Characterization ◽  
Exafs Spectroscopy ◽  
Organocuprate Reagents

scholarly journals High-level ab initio quartic force fields and spectroscopic characterization of C2N−

2021 ◽  
Author(s):  
Carlos M. Rocha ◽  
H V J Linnartz
Keyword(s):  
Ab Initio ◽  
Force Fields ◽  
Electron Attachment ◽  
Spectroscopic Characterization ◽  
Carbon Chain ◽  
Molecular Anions ◽  
High Level

While it is now well established that large carbon chain species and radiative electron attachment (REA) are key ingredients triggering interstellar anion chemistry, the role played by smaller molecular anions,...

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